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NCID-ZINC01652302

MMsINC code: MMs02291562

Type: Neutral
Formula: C12H13NO4
SMILES:   OC(=O)CCC(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H13NO4/c1-8(14)13-10-4-2-9(3-5-10)11(15)6-7-12(16)17/h2-5H,6-7H2,1H3,(H,13,14)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.6002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -1.65892  SlogP: 1.6925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142944  Sterimol/B1: 2.53569  Sterimol/B2: 2.55997  Sterimol/B3: 2.80612
  Sterimol/B4: 5.41143  Sterimol/L: 16.0828 
 
 Surface and Volume Properties
  Accessible surface: 462.415  Positive charged surface: 275.826  Negative charged surface: 186.589  Volume: 219.75
  Hydrophobic surface: 277.622  Hydrophilic surface: 184.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02291563
NCID-ZINC01652302